[(3aR,7aR)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol

C13H16F3N3O2 — CID 137343826

IUPAC[(3aR,7aR)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
SMILESOC[C@]12CCOC[C@H]1CN(c1nccc(C(F)(F)F)n1)C2
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)10-1-3-17-11(18-10)19-5-9-6-21-4-2-12(9,7-19)8-20/h1,3,9,20H,2,4-8H2/t9-,12-/m1/s1
InChIKeyZGZFYCVIIMXXSD-BXKDBHETSA-N
MW303.28 g/mol
LogP1.33
Rot. Bonds2

About [(3aR,7aR)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol

[(3aR,7aR)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol (PubChem CID 137343826) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is [(3aR,7aR)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol.

Molecular Properties

Compound Name[(3aR,7aR)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
PubChem CID137343826
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name[(3aR,7aR)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
SMILESOC[C@]12CCOC[C@H]1CN(c1nccc(C(F)(F)F)n1)C2
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)10-1-3-17-11(18-10)19-5-9-6-21-4-2-12(9,7-19)8-20/h1,3,9,20H,2,4-8H2/t9-,12-/m1/s1
InChIKeyZGZFYCVIIMXXSD-BXKDBHETSA-N
XLogP1.33
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aR,7aR)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol?
The IUPAC name of [(3aR,7aR)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol (CID 137343826) is [(3aR,7aR)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol.
What is the SMILES notation for [(3aR,7aR)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol?
The canonical SMILES for [(3aR,7aR)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol is OC[C@]12CCOC[C@H]1CN(c1nccc(C(F)(F)F)n1)C2.
What is the InChIKey of [(3aR,7aR)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol?
The InChIKey is ZGZFYCVIIMXXSD-BXKDBHETSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c14-13(15,16)10-1-3-17-11(18-10)19-5-9-6-21-4-2-12(9,7-19)8-20/h1,3,9,20H,2,4-8H2/t9-,12-/m1/s1.
What are the key properties of [(3aR,7aR)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol?
[(3aR,7aR)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol has a molecular weight of 303.28 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol is sourced from PubChem (CID 137343826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).